Related papers: Liquid Metal Molecular Scissors
Porous materials are widely used for applications in gas storage and separation. The diffusive properties of a variety of gases in porous media can be modeled using molecular dynamics simulations that can be computationally demanding…
Nonlinear optical (NLO) materials are essential for many photonic, telecommunication, and laser technologies, yet discovering better NLO molecules is computationally challenging due to the vast chemical space and competing objectives. We…
An ability to precisely regulate the quantity and location of molecular flux is of value in applications such as nanoscale 3D printing, catalysis, and sensor design. Barrier materials containing pores with molecular dimensions have…
Metal-organic frameworks (MOFs) are a highly tunable class of crystalline materials where metal atoms or clusters are connected by organic linkers. They offer a versatile platform for exploring quantum phenomena such as entangled magnetism,…
The ability to extract materials just a few atoms thick has led to discovery of graphene, monolayer transition metal dichalcogenides (TMDs), and other important two-dimensional materials. The next step in promoting understanding and utility…
We present a theory for the ab-initio computation of NMR chemical shifts (sigma) in condensed matter systems, using periodic boundary conditions. Our approach can be applied to periodic systems such as crystals, surfaces, or polymers and,…
Single atom/molecule manipulation with a scanning-tunneling-microscope (STM) tip is an innovative experimental technique of nanoscience. Using STM-tip as an engineering or analytical tool, artificial atomic-scale structures can be…
Physical properties of composite materials can be pre-engineered by controlling their structure and composition at the mesoscale. Yet, approaches for achieving this are limited and rarely scalable. We introduce a new breed of self-assembled…
Colloidal lithography [1] is how patterns are reproduced in a variety of natural systems and is used more and more as an efficient fabrication tool in bio-, opto-, and nano-technology. Nanoparticles in the colloid are made to form a mask on…
Colloidal molecules are ideal model systems for mimicking real molecules and can serve as versatile building blocks for the bottom-up self-assembly of flexible and smart materials. While most colloidal molecules are rigid objects, the…
We have investigated the conduction over a wide range of temperature of $\lambda$ DNA molecules deposited across slits etched through a few nanometers thick platinum film. The slits are insulating before DNA deposition but contain metallic…
Nanophotonic objects like plasmonic nanoparticles and colloidal quantum dots can complement the functionality of molecular dyes in biomedical optics. However, their operation is usually governed by spontaneous processes, which results in…
Membranes act as selective barriers and play an important role in processes such as cellular compartmentalization and industrial-scale chemical and gas purification. The ideal membrane should be as thin as possible to maximize flux,…
Novel quantum phenomena, including high-temperature superconductivity, topological properties, and charge/spin density waves, appear in low-dimensional conductive materials. It is possible to artificially create low-dimensional systems by…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
Does the size of atoms present a lower limit to the size of electronic structures that can be fabricated in solids? This limit can be overcome by using devices that exploit quantum mechanical scattering of electron waves at atoms arranged…
Water is a life-giving source, fundamental to human existence, yet, over a billion people lack access to clean drinking water. Present techniques for water treatment such as piped, treated water rely on time and resource intensive…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
Molecular chirality is a key concept in chemistry with implications for the origin of life and the manufacturing of pharmaceuticals. Previous simulations of a chiral molecular model with an energetic bias towards homochiral interactions…
A microscopic mechanism of low-pressure insertion and separation of chain-like molecules in host matrices is proposed. It is shown that the intramolecular correlations combined to appropriate host activities are responsible for a…